From 2eb78579468200ba5473ae17ec129ad516f0a8f1 Mon Sep 17 00:00:00 2001 From: Max Date: Sun, 25 Sep 2022 15:51:17 +0300 Subject: [PATCH] ((((((((((((((((((((((((((((((( --- src/dssptools.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 315727a..f12a285 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -270,7 +270,7 @@ void secondaryStructures::analyzeBridgesAndLaddersPatterns(){ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){ for(const turnsTypes &i : { turnsTypes::Turn_4, turnsTypes::Turn_3, turnsTypes::Turn_5 }){ - std::size_t stride {static_cast(i) + 2}; + std::size_t stride {static_cast(i) + 3}; std::cout << "Testing Helix_" << stride << std::endl; for(std::size_t j {0}; j + stride < SecondaryStructuresStatusMap.size(); ++j){ std::cout << "Testing " << j << " and " << j + stride << std::endl; @@ -678,6 +678,9 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor, Donor.getIndex(backboneAtomTypes::AtomH), Acceptor.getIndex(backboneAtomTypes::AtomC), fr, pbc); } + std::cout << "CA-CA distance: " << CalculateAtomicDistances( + Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl; + if (CalculateAtomicDistances( Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) < minimalCAdistance) @@ -686,8 +689,6 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor, || (distanceHO < minimalAtomDistance) || (distanceNC < minimalAtomDistance)) { HbondEnergy = minEnergy; - -// std::cout << "HBOND exists cause of distance" << std::endl; } else { -- 2.22.0